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Organic materials database: An open-access online database for data mining.

Stanislav S Borysov1, R Matthias Geilhufe1, Alexander V Balatsky1,2

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Summary
This summary is machine-generated.

We created the Organic Materials Database (OMDB), a free online resource with thousands of electronic band structures for organic and organometallic compounds. This database aids in discovering new functional materials using data mining.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Organic and organometallic compounds offer unique properties for materials science.
  • Predicting and discovering novel functional organic materials is challenging.
  • Access to comprehensive electronic structure data is crucial for materials design.

Purpose of the Study:

  • To introduce the Organic Materials Database (OMDB).
  • To provide a freely accessible online resource for electronic structure data of organic materials.
  • To demonstrate the utility of OMDB in materials discovery through data mining.

Main Methods:

  • Calculated Kohn-Sham electronic band structures using density functional theory (DFT).
  • Utilized crystal structures from the Crystallography Open Database (COD).
  • Developed a web interface for querying materials based on electronic properties.

Main Results:

  • Compiled a database of thousands of electronic band structures for organic and organometallic compounds.
  • Enabled advanced queries for materials with specific electronic properties.
  • Showcased data mining applications, including identification of rare organic metals and semiconductors.

Conclusions:

  • The OMDB serves as a valuable resource for researchers in organic materials science.
  • The database facilitates the search and prediction of novel functional organic materials.
  • Data mining of OMDB can accelerate the discovery of organic materials with desired electronic properties.